[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H21N5O7S — CID 90221409

IUPAC[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC1CC(C(=O)N(N)C(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H21N5O7S/c1-15-8-4-7(5-8)11(19)17(14)12(20)10-3-2-9-6-16(10)13(21)18(9)25-26(22,23)24/h7-10,15H,2-6,14H2,1H3,(H,22,23,24)/t7?,8?,9-,10+/m1/s1
InChIKeyNZEPTFSIKKOKNI-BMNUFHGDSA-N
MW391.41 g/mol
LogP-1.78
Rot. Bonds5

About [(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90221409) has the molecular formula C13H21N5O7S and a molecular weight of 391.41 g/mol. Its IUPAC name is [(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90221409
Molecular FormulaC13H21N5O7S
Molecular Weight391.41 g/mol
Exact Mass391.12
IUPAC Name[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC1CC(C(=O)N(N)C(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H21N5O7S/c1-15-8-4-7(5-8)11(19)17(14)12(20)10-3-2-9-6-16(10)13(21)18(9)25-26(22,23)24/h7-10,15H,2-6,14H2,1H3,(H,22,23,24)/t7?,8?,9-,10+/m1/s1
InChIKeyNZEPTFSIKKOKNI-BMNUFHGDSA-N
XLogP-1.78
TPSA162.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90221409) is [(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CNC1CC(C(=O)N(N)C(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.
What is the InChIKey of [(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is NZEPTFSIKKOKNI-BMNUFHGDSA-N. The full InChI is InChI=1S/C13H21N5O7S/c1-15-8-4-7(5-8)11(19)17(14)12(20)10-3-2-9-6-16(10)13(21)18(9)25-26(22,23)24/h7-10,15H,2-6,14H2,1H3,(H,22,23,24)/t7?,8?,9-,10+/m1/s1.
What are the key properties of [(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 391.41 g/mol, XLogP of -1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90221409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).